3-(3-aminopropanoyl)benzonitrile

C10H10N2O — CID 117277123

IUPAC3-(3-aminopropanoyl)benzonitrile
SMILESN#Cc1cccc(C(=O)CCN)c1
InChIInChI=1S/C10H10N2O/c11-5-4-10(13)9-3-1-2-8(6-9)7-12/h1-3,6H,4-5,11H2
InChIKeyQHGGVZXEFZMVOL-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.09
Rot. Bonds3

About 3-(3-aminopropanoyl)benzonitrile

3-(3-aminopropanoyl)benzonitrile (PubChem CID 117277123) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is 3-(3-aminopropanoyl)benzonitrile.

Molecular Properties

Compound Name3-(3-aminopropanoyl)benzonitrile
PubChem CID117277123
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name3-(3-aminopropanoyl)benzonitrile
SMILESN#Cc1cccc(C(=O)CCN)c1
InChIInChI=1S/C10H10N2O/c11-5-4-10(13)9-3-1-2-8(6-9)7-12/h1-3,6H,4-5,11H2
InChIKeyQHGGVZXEFZMVOL-UHFFFAOYSA-N
XLogP1.09
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropanoyl)benzonitrile?
The IUPAC name of 3-(3-aminopropanoyl)benzonitrile (CID 117277123) is 3-(3-aminopropanoyl)benzonitrile.
What is the SMILES notation for 3-(3-aminopropanoyl)benzonitrile?
The canonical SMILES for 3-(3-aminopropanoyl)benzonitrile is N#Cc1cccc(C(=O)CCN)c1.
What is the InChIKey of 3-(3-aminopropanoyl)benzonitrile?
The InChIKey is QHGGVZXEFZMVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O/c11-5-4-10(13)9-3-1-2-8(6-9)7-12/h1-3,6H,4-5,11H2.
What are the key properties of 3-(3-aminopropanoyl)benzonitrile?
3-(3-aminopropanoyl)benzonitrile has a molecular weight of 174.20 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropanoyl)benzonitrile is sourced from PubChem (CID 117277123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).